1-ethyl-3-phenylthiourea

C9H12N2S — CID 2063659

IUPAC1-ethyl-3-phenylthiourea
SMILESCCNC(=S)Nc1ccccc1
InChIInChI=1S/C9H12N2S/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11,12)
InChIKeyOROCFDLTBPBLFS-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.99
Rot. Bonds2

About 1-ethyl-3-phenylthiourea

1-ethyl-3-phenylthiourea (PubChem CID 2063659) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 1-ethyl-3-phenylthiourea.

Molecular Properties

Compound Name1-ethyl-3-phenylthiourea
PubChem CID2063659
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name1-ethyl-3-phenylthiourea
SMILESCCNC(=S)Nc1ccccc1
InChIInChI=1S/C9H12N2S/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11,12)
InChIKeyOROCFDLTBPBLFS-UHFFFAOYSA-N
XLogP1.99
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-phenylthiourea?
The IUPAC name of 1-ethyl-3-phenylthiourea (CID 2063659) is 1-ethyl-3-phenylthiourea.
What is the SMILES notation for 1-ethyl-3-phenylthiourea?
The canonical SMILES for 1-ethyl-3-phenylthiourea is CCNC(=S)Nc1ccccc1.
What is the InChIKey of 1-ethyl-3-phenylthiourea?
The InChIKey is OROCFDLTBPBLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11,12).
What are the key properties of 1-ethyl-3-phenylthiourea?
1-ethyl-3-phenylthiourea has a molecular weight of 180.28 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-phenylthiourea is sourced from PubChem (CID 2063659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).